Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801019122/dn6009sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536801019122/dn6009Isup2.hkl |
CCDC reference: 177213
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.005 Å
- R factor = 0.054
- wR factor = 0.144
- Data-to-parameter ratio = 9.3
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level C:
CRYSC_01 Alert C The word below has not been recognised as a standard identifier. jaune CRYSC_01 Alert C No recognised colour has been given for crystal colour. General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 26.48 From the CIF: _reflns_number_total 3016 From the CIF: _diffrn_reflns_limit_ max hkl 14. 12. 13. From the CIF: _diffrn_reflns_limit_ min hkl 0. 0. -14. TEST1: Expected hkl limits for theta max Calculated maximum hkl 14. 14. 14. Calculated minimum hkl -14. -14. -14. ALERT: Expected hkl max differ from CIF values REFLT_03 From the CIF: _diffrn_reflns_theta_max 26.48 From the CIF: _reflns_number_total 3016 Count of symmetry unique reflns 3139 Completeness (_total/calc) 96.08% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF.
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
2 Alert Level C = Please check
Data collection: KappaCCD Reference Manual (Nonius, 1998); data reduction: DENZO and SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
C31H48O4 | F(000) = 532 |
Mr = 484.70 | Dx = 1.116 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71070 Å |
a = 11.5140 (6) Å | Cell parameters from 10461 reflections |
b = 11.2070 (4) Å | θ = 1–26.4° |
c = 11.8480 (6) Å | µ = 0.07 mm−1 |
β = 109.341 (2)° | T = 293 K |
V = 1442.55 (12) Å3 | Plaquette, jaune |
Z = 2 | 0.25 × 0.15 × 0.05 mm |
KappaCCD diffractometer | 2701 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.041 |
Graphite monochromator | θmax = 26.5°, θmin = 3.5° |
φ scans | h = 0→14 |
3016 measured reflections | k = 0→12 |
3016 independent reflections | l = −14→13 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.054 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.144 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0747P)2 + 0.2831P] where P = (Fo2 + 2Fc2)/3 |
3016 reflections | (Δ/σ)max = 0.002 |
324 parameters | Δρmax = 0.25 e Å−3 |
1 restraint | Δρmin = −0.22 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
O1 | 1.0906 (3) | 0.7847 (3) | 0.1649 (2) | 0.0838 (9) | |
O2 | 0.6710 (2) | 0.6292 (4) | 0.3021 (2) | 0.0943 (11) | |
O3 | 1.1542 (3) | 0.7216 (2) | 0.7831 (2) | 0.0643 (6) | |
O4 | 1.1637 (3) | 0.5310 (3) | 0.8389 (2) | 0.0883 (9) | |
C1 | 0.8927 (3) | 0.6350 (3) | 0.5043 (3) | 0.0567 (8) | |
H1A | 0.8051 | 0.6275 | 0.4903 | 0.068* | |
H1B | 0.9230 | 0.5575 | 0.4903 | 0.068* | |
C2 | 0.9574 (3) | 0.6711 (3) | 0.6344 (3) | 0.0607 (8) | |
H2A | 0.9221 | 0.7449 | 0.6510 | 0.073* | |
H2B | 0.9446 | 0.6099 | 0.6870 | 0.073* | |
C3 | 1.0934 (3) | 0.6877 (3) | 0.6588 (3) | 0.0543 (7) | |
H3 | 1.1283 | 0.6120 | 0.6439 | 0.065* | |
C4 | 1.1190 (3) | 0.7828 (3) | 0.5793 (3) | 0.0527 (7) | |
H4 | 1.0825 | 0.8580 | 0.5931 | 0.063* | |
C5 | 1.0540 (3) | 0.7440 (3) | 0.4486 (3) | 0.0486 (7) | |
H5 | 1.0881 | 0.6656 | 0.4405 | 0.058* | |
C6 | 1.0807 (3) | 0.8241 (3) | 0.3561 (3) | 0.0595 (8) | |
H6A | 1.0404 | 0.9006 | 0.3536 | 0.071* | |
H6B | 1.1686 | 0.8382 | 0.3791 | 0.071* | |
C7 | 1.0360 (3) | 0.7680 (3) | 0.2351 (3) | 0.0525 (7) | |
C8 | 0.9234 (3) | 0.6910 (3) | 0.2047 (2) | 0.0454 (6) | |
C9 | 0.8652 (3) | 0.6749 (3) | 0.2868 (3) | 0.0469 (6) | |
C10 | 0.9131 (3) | 0.7257 (3) | 0.4145 (3) | 0.0475 (6) | |
C11 | 0.7423 (3) | 0.6138 (3) | 0.2473 (3) | 0.0603 (8) | |
C12 | 0.7044 (3) | 0.5411 (4) | 0.1342 (3) | 0.0619 (8) | |
H12A | 0.6163 | 0.5276 | 0.1072 | 0.074* | |
H12B | 0.7454 | 0.4642 | 0.1489 | 0.074* | |
C13 | 0.7400 (3) | 0.6087 (3) | 0.0380 (3) | 0.0477 (6) | |
C14 | 0.8822 (3) | 0.6256 (3) | 0.0855 (2) | 0.0463 (6) | |
C15 | 0.9022 (3) | 0.6821 (4) | −0.0254 (3) | 0.0639 (9) | |
H15A | 0.8815 | 0.7663 | −0.0315 | 0.077* | |
H15B | 0.9868 | 0.6728 | −0.0227 | 0.077* | |
C16 | 0.8144 (3) | 0.6120 (4) | −0.1294 (3) | 0.0624 (9) | |
H16A | 0.8600 | 0.5543 | −0.1593 | 0.075* | |
H16B | 0.7721 | 0.6657 | −0.1941 | 0.075* | |
C17 | 0.7199 (3) | 0.5468 (3) | −0.0830 (2) | 0.0512 (7) | |
H17 | 0.7471 | 0.4639 | −0.0664 | 0.061* | |
C18 | 0.6737 (3) | 0.7306 (3) | 0.0176 (3) | 0.0654 (9) | |
H18A | 0.6873 | 0.7704 | −0.0487 | 0.098* | |
H18B | 0.7056 | 0.7786 | 0.0883 | 0.098* | |
H18C | 0.5871 | 0.7185 | 0.0006 | 0.098* | |
C19 | 0.8430 (4) | 0.8417 (3) | 0.4169 (3) | 0.0685 (9) | |
H19A | 0.8759 | 0.8780 | 0.4944 | 0.103* | |
H19B | 0.7574 | 0.8240 | 0.4006 | 0.103* | |
H19C | 0.8518 | 0.8955 | 0.3572 | 0.103* | |
C20 | 0.5900 (3) | 0.5448 (4) | −0.1771 (3) | 0.0639 (9) | |
H20 | 0.5627 | 0.6276 | −0.1951 | 0.077* | |
C21 | 0.4967 (4) | 0.4809 (6) | −0.1320 (4) | 0.1006 (17) | |
H21A | 0.4861 | 0.5250 | −0.0667 | 0.151* | |
H21B | 0.5261 | 0.4022 | −0.1054 | 0.151* | |
H21C | 0.4193 | 0.4754 | −0.1957 | 0.151* | |
C22 | 0.5919 (4) | 0.4870 (4) | −0.2920 (3) | 0.0755 (10) | |
H22A | 0.5971 | 0.4012 | −0.2809 | 0.091* | |
H22B | 0.6655 | 0.5127 | −0.3078 | 0.091* | |
C23 | 0.4808 (4) | 0.5155 (5) | −0.4004 (3) | 0.0870 (13) | |
H23A | 0.4077 | 0.4859 | −0.3861 | 0.104* | |
H23B | 0.4730 | 0.6016 | −0.4085 | 0.104* | |
C24 | 0.4839 (5) | 0.4656 (5) | −0.5146 (4) | 0.0999 (15) | |
H24A | 0.4943 | 0.3798 | −0.5059 | 0.120* | |
H24B | 0.5553 | 0.4973 | −0.5305 | 0.120* | |
C25 | 0.3706 (6) | 0.4912 (7) | −0.6216 (4) | 0.1123 (19) | |
H25 | 0.2963 | 0.4693 | −0.6036 | 0.135* | |
C26 | 0.3784 (10) | 0.4181 (9) | −0.7295 (6) | 0.217 (6) | |
H26A | 0.3547 | 0.3371 | −0.7224 | 0.260* | |
H26B | 0.4612 | 0.4198 | −0.7308 | 0.260* | |
H26C | 0.3240 | 0.4520 | −0.8022 | 0.260* | |
C27 | 0.3648 (7) | 0.6215 (7) | −0.6579 (5) | 0.139 (3) | |
H27A | 0.2880 | 0.6370 | −0.7199 | 0.167* | |
H27B | 0.4315 | 0.6392 | −0.6868 | 0.167* | |
H27C | 0.3712 | 0.6709 | −0.5898 | 0.167* | |
C28 | 0.9560 (3) | 0.5076 (3) | 0.1104 (3) | 0.0662 (9) | |
H28A | 0.9372 | 0.4624 | 0.0377 | 0.079* | |
H28B | 0.9342 | 0.4621 | 0.1690 | 0.079* | |
H28C | 1.0425 | 0.5250 | 0.1399 | 0.079* | |
C29 | 1.2568 (4) | 0.8017 (4) | 0.6074 (3) | 0.0749 (10) | |
H29A | 1.2703 | 0.8713 | 0.5661 | 0.090* | |
H29B | 1.2916 | 0.7332 | 0.5818 | 0.090* | |
H29C | 1.2953 | 0.8125 | 0.6920 | 0.090* | |
C30 | 1.1867 (3) | 0.6334 (4) | 0.8633 (3) | 0.0629 (8) | |
C31 | 1.2561 (4) | 0.6798 (5) | 0.9849 (3) | 0.0827 (12) | |
H31A | 1.2613 | 0.7652 | 0.9820 | 0.124* | 0.26 |
H31B | 1.3375 | 0.6465 | 1.0114 | 0.124* | 0.26 |
H31C | 1.2141 | 0.6577 | 1.0395 | 0.124* | 0.26 |
H31D | 1.2816 | 0.6147 | 1.0409 | 0.124* | 0.74 |
H31E | 1.2047 | 0.7333 | 1.0114 | 0.124* | 0.74 |
H31F | 1.3281 | 0.7226 | 0.9827 | 0.124* | 0.74 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0814 (16) | 0.125 (2) | 0.0592 (14) | −0.0405 (17) | 0.0418 (12) | −0.0114 (15) |
O2 | 0.0695 (15) | 0.157 (3) | 0.0735 (16) | −0.0250 (19) | 0.0468 (13) | −0.0203 (19) |
O3 | 0.0958 (17) | 0.0517 (13) | 0.0463 (12) | 0.0027 (12) | 0.0248 (11) | −0.0066 (10) |
O4 | 0.127 (2) | 0.0659 (18) | 0.0645 (15) | 0.0083 (16) | 0.0214 (15) | 0.0121 (14) |
C1 | 0.0746 (19) | 0.0541 (17) | 0.0509 (16) | −0.0086 (15) | 0.0337 (15) | 0.0015 (14) |
C2 | 0.090 (2) | 0.0528 (18) | 0.0513 (17) | −0.0069 (16) | 0.0401 (17) | 0.0010 (14) |
C3 | 0.082 (2) | 0.0422 (15) | 0.0427 (15) | 0.0048 (14) | 0.0266 (14) | −0.0045 (12) |
C4 | 0.0685 (18) | 0.0446 (16) | 0.0513 (16) | −0.0039 (13) | 0.0284 (14) | −0.0062 (12) |
C5 | 0.0663 (17) | 0.0407 (15) | 0.0460 (15) | −0.0023 (13) | 0.0283 (13) | −0.0015 (11) |
C6 | 0.075 (2) | 0.0578 (19) | 0.0547 (18) | −0.0194 (16) | 0.0340 (15) | −0.0026 (14) |
C7 | 0.0605 (17) | 0.0547 (17) | 0.0503 (16) | −0.0051 (13) | 0.0289 (14) | 0.0060 (13) |
C8 | 0.0511 (14) | 0.0450 (15) | 0.0460 (14) | 0.0030 (12) | 0.0240 (12) | 0.0057 (12) |
C9 | 0.0542 (15) | 0.0453 (15) | 0.0478 (15) | 0.0023 (12) | 0.0256 (12) | 0.0045 (12) |
C10 | 0.0601 (16) | 0.0432 (15) | 0.0482 (16) | 0.0007 (12) | 0.0301 (13) | 0.0037 (12) |
C11 | 0.0611 (17) | 0.075 (2) | 0.0530 (17) | −0.0074 (16) | 0.0304 (14) | 0.0061 (16) |
C12 | 0.0642 (18) | 0.075 (2) | 0.0517 (17) | −0.0161 (17) | 0.0268 (14) | 0.0019 (16) |
C13 | 0.0483 (14) | 0.0535 (17) | 0.0461 (15) | 0.0018 (12) | 0.0219 (12) | 0.0070 (12) |
C14 | 0.0479 (13) | 0.0521 (16) | 0.0441 (14) | −0.0005 (12) | 0.0221 (11) | 0.0024 (12) |
C15 | 0.0642 (18) | 0.089 (2) | 0.0456 (16) | −0.0126 (18) | 0.0272 (14) | 0.0039 (16) |
C16 | 0.0631 (18) | 0.086 (2) | 0.0429 (16) | −0.0036 (17) | 0.0243 (13) | 0.0039 (16) |
C17 | 0.0507 (15) | 0.0595 (18) | 0.0452 (15) | 0.0040 (13) | 0.0181 (12) | 0.0056 (13) |
C18 | 0.0642 (18) | 0.068 (2) | 0.064 (2) | 0.0167 (17) | 0.0203 (16) | 0.0040 (16) |
C19 | 0.084 (2) | 0.060 (2) | 0.070 (2) | 0.0135 (18) | 0.0368 (19) | −0.0005 (17) |
C20 | 0.0542 (17) | 0.082 (2) | 0.0528 (17) | 0.0026 (16) | 0.0138 (14) | 0.0035 (17) |
C21 | 0.069 (2) | 0.157 (5) | 0.075 (3) | −0.035 (3) | 0.022 (2) | −0.007 (3) |
C22 | 0.071 (2) | 0.093 (3) | 0.056 (2) | 0.006 (2) | 0.0126 (16) | −0.006 (2) |
C23 | 0.066 (2) | 0.118 (4) | 0.068 (2) | 0.001 (2) | 0.0102 (18) | −0.008 (3) |
C24 | 0.109 (3) | 0.110 (4) | 0.062 (2) | 0.024 (3) | 0.005 (2) | −0.005 (2) |
C25 | 0.111 (4) | 0.140 (5) | 0.069 (3) | −0.022 (4) | 0.008 (3) | −0.008 (3) |
C26 | 0.290 (13) | 0.162 (8) | 0.109 (5) | 0.069 (8) | −0.054 (6) | −0.069 (6) |
C27 | 0.162 (6) | 0.153 (6) | 0.085 (4) | 0.065 (5) | 0.017 (4) | −0.001 (4) |
C28 | 0.0626 (18) | 0.067 (2) | 0.064 (2) | 0.0157 (16) | 0.0149 (15) | −0.0065 (17) |
C29 | 0.075 (2) | 0.096 (3) | 0.056 (2) | −0.016 (2) | 0.0245 (17) | −0.016 (2) |
C30 | 0.078 (2) | 0.062 (2) | 0.0520 (18) | 0.0083 (17) | 0.0255 (16) | −0.0006 (16) |
C31 | 0.087 (3) | 0.103 (3) | 0.058 (2) | 0.006 (2) | 0.0230 (19) | −0.002 (2) |
O1—C7 | 1.212 (4) | C17—H17 | 0.9800 |
O2—C11 | 1.216 (4) | C18—H18A | 0.9600 |
O3—C30 | 1.336 (4) | C18—H18B | 0.9600 |
O3—C3 | 1.456 (4) | C18—H18C | 0.9600 |
O4—C30 | 1.192 (5) | C19—H19A | 0.9600 |
C1—C2 | 1.529 (4) | C19—H19B | 0.9600 |
C1—C10 | 1.545 (4) | C19—H19C | 0.9600 |
C1—H1A | 0.9700 | C20—C22 | 1.515 (5) |
C1—H1B | 0.9700 | C20—C21 | 1.527 (6) |
C2—C3 | 1.507 (5) | C20—H20 | 0.9800 |
C2—H2A | 0.9700 | C21—H21A | 0.9600 |
C2—H2B | 0.9700 | C21—H21B | 0.9600 |
C3—C4 | 1.515 (4) | C21—H21C | 0.9600 |
C3—H3 | 0.9800 | C22—C23 | 1.517 (5) |
C4—C29 | 1.524 (5) | C22—H22A | 0.9700 |
C4—C5 | 1.542 (4) | C22—H22B | 0.9700 |
C4—H4 | 0.9800 | C23—C24 | 1.476 (7) |
C5—C6 | 1.525 (4) | C23—H23A | 0.9700 |
C5—C10 | 1.550 (4) | C23—H23B | 0.9700 |
C5—H5 | 0.9800 | C24—C25 | 1.515 (7) |
C6—C7 | 1.492 (4) | C24—H24A | 0.9700 |
C6—H6A | 0.9700 | C24—H24B | 0.9700 |
C6—H6B | 0.9700 | C25—C27 | 1.518 (10) |
C7—C8 | 1.499 (4) | C25—C26 | 1.544 (9) |
C8—C9 | 1.363 (4) | C25—H25 | 0.9800 |
C8—C14 | 1.520 (4) | C26—H26A | 0.9600 |
C9—C11 | 1.501 (4) | C26—H26B | 0.9600 |
C9—C10 | 1.538 (4) | C26—H26C | 0.9600 |
C10—C19 | 1.535 (4) | C27—H27A | 0.9600 |
C11—C12 | 1.505 (5) | C27—H27B | 0.9600 |
C12—C13 | 1.533 (4) | C27—H27C | 0.9600 |
C12—H12A | 0.9700 | C28—H28A | 0.9600 |
C12—H12B | 0.9700 | C28—H28B | 0.9600 |
C13—C17 | 1.540 (4) | C28—H28C | 0.9600 |
C13—C18 | 1.543 (5) | C29—H29A | 0.9600 |
C13—C14 | 1.557 (4) | C29—H29B | 0.9600 |
C14—C15 | 1.543 (4) | C29—H29C | 0.9600 |
C14—C28 | 1.547 (5) | C30—C31 | 1.490 (5) |
C15—C16 | 1.528 (5) | C31—H31A | 0.9600 |
C15—H15A | 0.9700 | C31—H31B | 0.9600 |
C15—H15B | 0.9700 | C31—H31C | 0.9600 |
C16—C17 | 1.555 (4) | C31—H31D | 0.9649 |
C16—H16A | 0.9700 | C31—H31E | 0.9648 |
C16—H16B | 0.9700 | C31—H31F | 0.9648 |
C17—C20 | 1.541 (4) | ||
C30—O3—C3 | 117.0 (3) | C13—C17—H17 | 107.5 |
C2—C1—C10 | 112.7 (3) | C20—C17—H17 | 107.5 |
C2—C1—H1A | 109.1 | C16—C17—H17 | 107.5 |
C10—C1—H1A | 109.1 | C13—C18—H18A | 109.5 |
C2—C1—H1B | 109.1 | C13—C18—H18B | 109.5 |
C10—C1—H1B | 109.1 | H18A—C18—H18B | 109.5 |
H1A—C1—H1B | 107.8 | C13—C18—H18C | 109.5 |
C3—C2—C1 | 110.8 (2) | H18A—C18—H18C | 109.5 |
C3—C2—H2A | 109.5 | H18B—C18—H18C | 109.5 |
C1—C2—H2A | 109.5 | C10—C19—H19A | 109.5 |
C3—C2—H2B | 109.5 | C10—C19—H19B | 109.5 |
C1—C2—H2B | 109.5 | H19A—C19—H19B | 109.5 |
H2A—C2—H2B | 108.1 | C10—C19—H19C | 109.5 |
O3—C3—C2 | 110.3 (2) | H19A—C19—H19C | 109.5 |
O3—C3—C4 | 108.6 (3) | H19B—C19—H19C | 109.5 |
C2—C3—C4 | 111.8 (3) | C22—C20—C21 | 109.6 (4) |
O3—C3—H3 | 108.7 | C22—C20—C17 | 110.9 (3) |
C2—C3—H3 | 108.7 | C21—C20—C17 | 112.3 (3) |
C4—C3—H3 | 108.7 | C22—C20—H20 | 107.9 |
C3—C4—C29 | 111.4 (3) | C21—C20—H20 | 107.9 |
C3—C4—C5 | 107.2 (2) | C17—C20—H20 | 107.9 |
C29—C4—C5 | 112.5 (3) | C20—C21—H21A | 109.5 |
C3—C4—H4 | 108.5 | C20—C21—H21B | 109.5 |
C29—C4—H4 | 108.5 | H21A—C21—H21B | 109.5 |
C5—C4—H4 | 108.5 | C20—C21—H21C | 109.5 |
C6—C5—C4 | 114.1 (3) | H21A—C21—H21C | 109.5 |
C6—C5—C10 | 109.4 (3) | H21B—C21—H21C | 109.5 |
C4—C5—C10 | 114.7 (2) | C20—C22—C23 | 114.3 (3) |
C6—C5—H5 | 106.0 | C20—C22—H22A | 108.7 |
C4—C5—H5 | 106.0 | C23—C22—H22A | 108.7 |
C10—C5—H5 | 106.0 | C20—C22—H22B | 108.7 |
C7—C6—C5 | 110.8 (3) | C23—C22—H22B | 108.7 |
C7—C6—H6A | 109.5 | H22A—C22—H22B | 107.6 |
C5—C6—H6A | 109.5 | C24—C23—C22 | 115.2 (4) |
C7—C6—H6B | 109.5 | C24—C23—H23A | 108.5 |
C5—C6—H6B | 109.5 | C22—C23—H23A | 108.5 |
H6A—C6—H6B | 108.1 | C24—C23—H23B | 108.5 |
O1—C7—C6 | 120.1 (3) | C22—C23—H23B | 108.5 |
O1—C7—C8 | 121.9 (3) | H23A—C23—H23B | 107.5 |
C6—C7—C8 | 118.0 (2) | C23—C24—C25 | 114.8 (5) |
C9—C8—C7 | 119.7 (3) | C23—C24—H24A | 108.6 |
C9—C8—C14 | 121.6 (3) | C25—C24—H24A | 108.6 |
C7—C8—C14 | 118.6 (2) | C23—C24—H24B | 108.6 |
C8—C9—C11 | 118.2 (3) | C25—C24—H24B | 108.6 |
C8—C9—C10 | 123.5 (3) | H24A—C24—H24B | 107.5 |
C11—C9—C10 | 118.0 (2) | C24—C25—C27 | 111.4 (5) |
C19—C10—C9 | 108.2 (3) | C24—C25—C26 | 108.8 (6) |
C19—C10—C1 | 110.1 (2) | C27—C25—C26 | 106.6 (6) |
C9—C10—C1 | 110.3 (2) | C24—C25—H25 | 110.0 |
C19—C10—C5 | 113.3 (3) | C27—C25—H25 | 110.0 |
C9—C10—C5 | 108.0 (2) | C26—C25—H25 | 110.0 |
C1—C10—C5 | 107.0 (2) | C25—C26—H26A | 109.5 |
O2—C11—C9 | 120.2 (3) | C25—C26—H26B | 109.5 |
O2—C11—C12 | 120.3 (3) | H26A—C26—H26B | 109.5 |
C9—C11—C12 | 119.3 (3) | C25—C26—H26C | 109.5 |
C11—C12—C13 | 108.9 (3) | H26A—C26—H26C | 109.5 |
C11—C12—H12A | 109.9 | H26B—C26—H26C | 109.5 |
C13—C12—H12A | 109.9 | C25—C27—H27A | 109.5 |
C11—C12—H12B | 109.9 | C25—C27—H27B | 109.5 |
C13—C12—H12B | 109.9 | H27A—C27—H27B | 109.5 |
H12A—C12—H12B | 108.3 | C25—C27—H27C | 109.5 |
C12—C13—C17 | 118.3 (3) | H27A—C27—H27C | 109.5 |
C12—C13—C18 | 108.3 (3) | H27B—C27—H27C | 109.5 |
C17—C13—C18 | 109.8 (3) | C14—C28—H28A | 109.5 |
C12—C13—C14 | 107.4 (2) | C14—C28—H28B | 109.5 |
C17—C13—C14 | 101.9 (2) | H28A—C28—H28B | 109.5 |
C18—C13—C14 | 110.8 (3) | C14—C28—H28C | 109.5 |
C8—C14—C15 | 120.3 (3) | H28A—C28—H28C | 109.5 |
C8—C14—C28 | 104.6 (2) | H28B—C28—H28C | 109.5 |
C15—C14—C28 | 106.6 (3) | C4—C29—H29A | 109.5 |
C8—C14—C13 | 111.2 (2) | C4—C29—H29B | 109.5 |
C15—C14—C13 | 100.3 (2) | H29A—C29—H29B | 109.5 |
C28—C14—C13 | 114.2 (3) | C4—C29—H29C | 109.5 |
C16—C15—C14 | 103.3 (3) | H29A—C29—H29C | 109.5 |
C16—C15—H15A | 111.1 | H29B—C29—H29C | 109.5 |
C14—C15—H15A | 111.1 | O4—C30—O3 | 123.5 (3) |
C16—C15—H15B | 111.1 | O4—C30—C31 | 125.1 (4) |
C14—C15—H15B | 111.1 | O3—C30—C31 | 111.3 (4) |
H15A—C15—H15B | 109.1 | C30—C31—H31A | 109.5 |
C15—C16—C17 | 108.1 (2) | C30—C31—H31B | 109.5 |
C15—C16—H16A | 110.1 | C30—C31—H31C | 109.5 |
C17—C16—H16A | 110.1 | C30—C31—H31D | 110.1 |
C15—C16—H16B | 110.1 | C30—C31—H31E | 110.0 |
C17—C16—H16B | 110.1 | H31D—C31—H31E | 109.0 |
H16A—C16—H16B | 108.4 | C30—C31—H31F | 109.8 |
C13—C17—C20 | 119.4 (2) | H31D—C31—H31F | 109.0 |
C13—C17—C16 | 102.2 (2) | H31E—C31—H31F | 109.0 |
C20—C17—C16 | 112.1 (2) |
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